5-[(4-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperazin-1-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 511060
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(nc2c(cc3c(c2)CCC3)c(c1)C)N1CCN(Cc2cnc(nc2)N)CC1
• Canonical SMILES: Nc1ncc(cn1)CN1CCN(CC1)c1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C22H26N6/c1-15-9-21(26-20-11-18-4-2-3-17(18)10-19(15)20)28-7-5-27(6-8-28)14-16-12-24-22(23)25-13-16/h9-13H,2-8,14H2,1H3,(H2,23,24,25)
• InChIKey: JIDLUYMJRSDJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperazin-1-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-[(4-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperazin-1-yl)methyl]pyrimidin-2-amine
• 别名: 5-{[4-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7616894
• LogD (pH = 7.4): 3.7124527
• Log P: 3.852451
• 摩尔折射率: 114.6172 cm^3
• 极化性: 43.446148 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.31
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 3